3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide

C23H25N5O4 — CID 175275090

IUPAC3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H](Nc2cnc(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1
InChIInChI=1S/C23H25N5O4/c1-4-21(29)28-9-5-6-16(14-28)26-20-13-25-22(23(24)30)19(27-20)8-7-15-10-17(31-2)12-18(11-15)32-3/h4,10-13,16H,1,5-6,9,14H2,2-3H3,(H2,24,30)(H,26,27)/t16-/m0/s1
InChIKeyKEEFEZPFXICZDX-INIZCTEOSA-N
MW435.48 g/mol
LogP1.58
Rot. Bonds6

About 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide

3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide (PubChem CID 175275090) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide
PubChem CID175275090
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H](Nc2cnc(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1
InChIInChI=1S/C23H25N5O4/c1-4-21(29)28-9-5-6-16(14-28)26-20-13-25-22(23(24)30)19(27-20)8-7-15-10-17(31-2)12-18(11-15)32-3/h4,10-13,16H,1,5-6,9,14H2,2-3H3,(H2,24,30)(H,26,27)/t16-/m0/s1
InChIKeyKEEFEZPFXICZDX-INIZCTEOSA-N
XLogP1.58
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide
CID 175274930
4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
CID 174223191
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide
CID 175274931
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 134366109
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-oxo-1-pyrrolidin-3-ylbut-3-enyl)amino]pyrazine-2-carboxamide
CID 175274928
3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide
CID 159384220
1-[6-[[7-[2-(3,5-dimethoxyphenyl)ethynyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 175317323
N-[6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]acetamide
CID 175800552
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161247071
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;bis(5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide)
CID 158370992
3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 167634793
ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 145095603

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide (CID 175275090) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide is C=CC(=O)N1CCC[C@H](Nc2cnc(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide?
The InChIKey is KEEFEZPFXICZDX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-4-21(29)28-9-5-6-16(14-28)26-20-13-25-22(23(24)30)19(27-20)8-7-15-10-17(31-2)12-18(11-15)32-3/h4,10-13,16H,1,5-6,9,14H2,2-3H3,(H2,24,30)(H,26,27)/t16-/m0/s1.
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide?
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide is sourced from PubChem (CID 175275090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).